Computing Investigations of Molecular and Atomic Vibrations of Ice IX

[Image: see text] The normal modes of ice IX were investigated using the CASTEP code package, which is based on density functional theory. We found that the translational modes could be divided into three categories: four-bond vibrations, which possessed the highest energy; two-bond vibrations, whic...

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Udgivet i:ACS Omega
Main Authors: Zhao, Zeng-Ji, Qin, Xiao-Ling, Cao, Jing-Wen, Zhu, Xu-Liang, Yang, Ye-Chen, Wang, Hao-Cheng, Zhang, Peng
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2019
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6854819/
https://ncbi.nlm.nih.gov/pubmed/31737855
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b03190
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